Molecule

ID:83012

General Information

Structure

Molecular Formula

C₇H₉O₄P

Molecular Mass

188.117721

Exact Mass

188.0238454

Charge

0

InChI

InChI=1S/C7H9O4P/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)

InChIKey

SCMAYTUWDLAAAO-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)P(=O)(O)O

Isomeric Smiles

P(=O)(c1ccc(cc1)OC)(O)O

Calculated Properties

JChem

Acid pKa

1.6636107

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-2.0408566

LogD (pH = 7.4)

-2.593735

Log P

0.2257

Molar Refractivity

43.7096

Polarizability

17.094112

Polar Surface Area

66.76

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity